# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_seimitsu62-2 _database_code_depnum_ccdc_archive 'CCDC 912711' #TrackingRef '15694_web_deposit_cif_file_0_ShinjiKitagaki_1353994437.CrystalStructure.cif' _chemical_name_systematic 4,12-Bis{N?-[3,5-bis(trifluoromethyl)phenyl]thioureido}[2.2]paracyclophane _chemical_formula_moiety 'C46 H48 F12 N4 O3 S2' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C46 H48 F12 N4 O3 S2' _chemical_formula_weight 997.01 _exptl_crystal_recrystallization_method THF-hexane _chemical_melting_point 402 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 243 #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 _chemical_absolute_configuration ? _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 14.5099(12) _cell_length_b 15.3119(11) _cell_length_c 23.0134(18) _cell_angle_alpha 90.0000 _cell_angle_beta 108.682(2) _cell_angle_gamma 90.0000 _cell_volume 4843.6(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 17339 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.37 _cell_measurement_temperature 243 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.367 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2064.00 _exptl_absorpt_coefficient_mu 0.199 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.459 _exptl_absorpt_correction_T_max 0.980 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_source_type 'Rigaku R-AXIS RAPID II' _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 41855 _diffrn_reflns_av_R_equivalents 0.0780 _diffrn_reflns_theta_max 27.42 _diffrn_reflns_theta_full 27.42 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 10947 _reflns_number_gt 4429 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0903 _refine_ls_wR_factor_ref 0.2481 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 10947 _refine_ls_number_parameters 660 _refine_ls_goodness_of_fit_ref 1.324 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0014Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.005 _refine_diff_density_max 0.721 _refine_diff_density_min -0.686 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.28287(9) 1.07833(7) 0.31577(6) 0.0779(5) Uani 1.0 4 d . . . S2 S 0.72687(9) 1.07835(7) 0.20088(7) 0.0887(5) Uani 1.0 4 d . . . F1 F 1.0743(3) 0.8800(3) 0.1947(3) 0.222(3) Uani 1.0 4 d . . . F11 F 0.8986(3) 0.9217(3) -0.05078(15) 0.1528(17) Uani 1.0 4 d . . . F13 F 0.3045(7) 0.7904(4) 0.57549(19) 0.270(4) Uani 1.0 4 d . . . F14 F 0.3494(6) 0.9060(4) 0.5983(2) 0.253(3) Uani 1.0 4 d . . . F15 F 0.2249(5) 0.8730(7) 0.5982(3) 0.294(4) Uani 1.0 4 d . . . F16 F -0.0191(3) 0.9933(4) 0.33399(17) 0.1612(18) Uani 1.0 4 d . . . F17 F -0.0504(3) 0.9277(3) 0.4038(3) 0.218(3) Uani 1.0 4 d . . . F18 F -0.0077(3) 1.0514(3) 0.4133(2) 0.171(2) Uani 1.0 4 d . . . F19 F 0.7756(4) 0.8445(4) -0.05982(16) 0.1612(19) Uani 1.0 4 d . . . F20 F 0.7589(4) 0.9790(3) -0.06987(15) 0.1607(18) Uani 1.0 4 d . . . F21 F 1.0955(3) 0.9962(3) 0.15919(15) 0.1653(16) Uani 1.0 4 d . . . F22 F 1.0365(3) 0.9899(5) 0.22827(17) 0.192(2) Uani 1.0 4 d . . . O1 O 0.5266(3) 0.8623(3) 0.02712(16) 0.0926(12) Uani 1.0 4 d . . . O2 O 0.48385(19) 1.09863(17) 0.23704(13) 0.0671(9) Uani 1.0 4 d . . . O3 O 0.0109(3) 0.6575(3) -0.03447(16) 0.0989(13) Uani 1.0 4 d . . . N1 N 0.3364(3) 0.9273(3) 0.37606(16) 0.0605(12) Uani 1.0 4 d . . . N2 N 0.4121(3) 0.9648(2) 0.30640(15) 0.0560(11) Uani 1.0 4 d . . . N3 N 0.5882(3) 0.9643(2) 0.19115(16) 0.0551(11) Uani 1.0 4 d . . . N4 N 0.6809(3) 0.9367(2) 0.13000(16) 0.0564(11) Uani 1.0 4 d . . . C1 C 0.4403(3) 0.8837(3) 0.17341(17) 0.0551(12) Uani 1.0 4 d . . . C2 C 0.6643(3) 0.9892(3) 0.17298(18) 0.0536(12) Uani 1.0 4 d . . . C3 C 0.5409(3) 0.8829(3) 0.18303(17) 0.0495(11) Uani 1.0 4 d . . . C4 C 0.3444(3) 0.9868(3) 0.33368(17) 0.0535(12) Uani 1.0 4 d . . . C5 C 0.5650(3) 0.8930(3) 0.32166(17) 0.0573(12) Uani 1.0 4 d . . . C6 C 0.8331(4) 0.9280(3) 0.0297(2) 0.0730(16) Uani 1.0 4 d . . . C7 C 0.6203(3) 0.8197(3) 0.3211(2) 0.0689(14) Uani 1.0 4 d . . . C8 C 0.1124(3) 0.9499(3) 0.4180(2) 0.0629(14) Uani 1.0 4 d . . . C9 C 0.5371(3) 0.7286(3) 0.1843(2) 0.0698(15) Uani 1.0 4 d . . . C10 C 0.2971(3) 0.8118(3) 0.1916(3) 0.0766(16) Uani 1.0 4 d . . . C11 C 0.2791(6) 0.8629(6) 0.5665(3) 0.112(3) Uani 1.0 4 d . . . C12 C 0.9362(3) 0.9467(3) 0.13197(19) 0.0616(13) Uani 1.0 4 d . . . C13 C 0.7128(3) 0.8276(4) 0.3045(2) 0.0810(16) Uani 1.0 4 d . . . C14 C 0.7521(3) 0.9291(3) 0.0495(2) 0.0678(14) Uani 1.0 4 d . . . C15 C 0.4798(4) 0.7335(3) 0.3135(3) 0.0813(17) Uani 1.0 4 d . . . C16 C 0.1744(3) 0.9528(3) 0.38289(18) 0.0578(13) Uani 1.0 4 d . . . C17 C 0.2692(3) 0.9283(3) 0.40832(18) 0.0563(13) Uani 1.0 4 d . . . C18 C 0.5778(4) 0.7395(4) 0.3241(3) 0.0821(18) Uani 1.0 4 d . . . C19 C 0.4657(3) 0.8858(3) 0.31231(18) 0.0561(12) Uani 1.0 4 d . . . C20 C 1.0355(4) 0.9558(5) 0.1763(3) 0.0891(19) Uani 1.0 4 d . . . C21 C 0.4194(3) 0.8056(3) 0.30045(19) 0.0617(14) Uani 1.0 4 d . . . C22 C 0.1456(4) 0.9219(3) 0.4783(2) 0.0728(16) Uani 1.0 4 d . . . C23 C 0.9257(3) 0.9379(3) 0.0707(2) 0.0742(16) Uani 1.0 4 d . . . C24 C 0.3014(3) 0.8978(3) 0.46864(19) 0.0672(14) Uani 1.0 4 d . . . C25 C 0.0103(4) 0.9767(4) 0.3915(3) 0.088(2) Uani 1.0 4 d . . . C26 C 0.3141(3) 0.7946(3) 0.2612(3) 0.0762(16) Uani 1.0 4 d . . . C27 C 0.4083(4) 1.1316(3) 0.1848(3) 0.0911(18) Uani 1.0 4 d . . . C28 C 0.2391(4) 0.8957(3) 0.50247(19) 0.0745(16) Uani 1.0 4 d . . . C29 C 0.5248(4) 1.2405(4) 0.2183(3) 0.106(3) Uani 1.0 4 d . . . C30 C 0.4377(3) 0.7295(3) 0.1741(2) 0.0731(15) Uani 1.0 4 d . . . C33 C 0.5404(4) 1.1718(4) 0.2681(3) 0.0920(19) Uani 1.0 4 d . . . C34 C 0.4223(5) 1.2265(4) 0.1805(3) 0.114(3) Uani 1.0 4 d . . . C35 C 0.3900(3) 0.8076(3) 0.17477(18) 0.0597(13) Uani 1.0 4 d . . . C36 C 0.8160(5) 0.9202(6) -0.0376(3) 0.105(3) Uani 1.0 4 d . . . C37 C 0.5923(3) 0.8050(3) 0.19663(18) 0.0545(12) Uani 1.0 4 d . . . C38 C 0.0901(4) 0.6007(4) -0.0114(3) 0.112(3) Uani 1.0 4 d . . . C39 C 0.4339(5) 0.9019(4) 0.0061(4) 0.123(3) Uani 1.0 4 d . . . C40 C 0.6975(3) 0.7996(3) 0.2373(2) 0.0693(15) Uani 1.0 4 d . . . C41 C 0.5149(5) 0.7729(5) 0.0104(4) 0.139(3) Uani 1.0 4 d . . . C42 C 0.1761(5) 0.6582(8) 0.0075(4) 0.177(4) Uani 1.0 4 d . . . C43 C 0.1415(9) 0.7425(7) 0.0178(6) 0.257(6) Uani 1.0 4 d . . . C44 C 0.4123(6) 0.7590(6) -0.0232(6) 0.212(5) Uani 1.0 4 d . . . C45 C 0.0388(7) 0.7425(5) -0.0132(5) 0.164(4) Uani 1.0 4 d . . . C46 C 0.3633(6) 0.8359(6) -0.0175(5) 0.178(4) Uani 1.0 4 d . . . C47 C 0.7636(3) 0.9385(3) 0.11114(18) 0.0532(12) Uani 1.0 4 d . . . C48 C 0.8566(3) 0.9475(3) 0.15279(19) 0.0577(13) Uani 1.0 4 d . . . H1 H 0.380(3) 0.897(3) 0.3889(17) 0.0487 Uiso 1.0 4 d . . . H2 H 0.569(3) 1.002(3) 0.2113(15) 0.0487 Uiso 1.0 4 d . . . H3 H 0.426(3) 1.009(3) 0.2797(15) 0.0487 Uiso 1.0 4 d . . . H4 H 0.634(3) 0.903(3) 0.1062(16) 0.0487 Uiso 1.0 4 d . . . H5 H 0.4068 0.9364 0.1655 0.0664 Uiso 1.0 4 calc R . . H6 H 0.5950 0.9474 0.3291 0.0684 Uiso 1.0 4 calc R . . H7 H 0.5689 0.6759 0.1844 0.0893 Uiso 1.0 4 calc R . . H8 H 0.6903 0.9222 0.0212 0.0818 Uiso 1.0 4 calc R . . H9 H 0.4519 0.6791 0.3145 0.1055 Uiso 1.0 4 calc R . . H10 H 0.1510 0.9713 0.3423 0.0700 Uiso 1.0 4 calc R . . H11 H 0.6170 0.6902 0.3345 0.1030 Uiso 1.0 4 calc R . . H12 H 0.1041 0.9224 0.5018 0.0915 Uiso 1.0 4 calc R . . H13 H 0.9796 0.9375 0.0571 0.0918 Uiso 1.0 4 calc R . . H14 H 0.3650 0.8780 0.4857 0.0814 Uiso 1.0 4 calc R . . H15 H 0.4025 0.6777 0.1654 0.0905 Uiso 1.0 4 calc R . . H16 H 0.8652 0.9536 0.1944 0.0703 Uiso 1.0 4 calc R . . H17 H 0.2538 0.7677 0.1672 0.0932 Uiso 1.0 4 calc R . . H18 H 0.2691 0.8692 0.1796 0.0932 Uiso 1.0 4 calc R . . H19 H 0.7325 0.8884 0.3105 0.0945 Uiso 1.0 4 calc R . . H20 H 0.7615 0.7916 0.3333 0.0947 Uiso 1.0 4 calc R . . H21 H 0.2771 0.8362 0.2765 0.0976 Uiso 1.0 4 calc R . . H22 H 0.2949 0.7357 0.2678 0.0977 Uiso 1.0 4 calc R . . H23 H 0.4129 1.1021 0.1485 0.1031 Uiso 1.0 4 calc R . . H24 H 0.3461 1.1185 0.1900 0.1030 Uiso 1.0 4 calc R . . H25 H 0.5348 1.2992 0.2350 0.1273 Uiso 1.0 4 calc R . . H26 H 0.5682 1.2302 0.1945 0.1274 Uiso 1.0 4 calc R . . H27 H 0.5166 1.1914 0.3008 0.1062 Uiso 1.0 4 calc R . . H28 H 0.6082 1.1550 0.2853 0.1061 Uiso 1.0 4 calc R . . H29 H 0.4107 1.2435 0.1382 0.1335 Uiso 1.0 4 calc R . . H30 H 0.3779 1.2578 0.1969 0.1336 Uiso 1.0 4 calc R . . H31 H 0.0911 0.5587 -0.0427 0.1303 Uiso 1.0 4 calc R . . H32 H 0.0832 0.5701 0.0239 0.1302 Uiso 1.0 4 calc R . . H33 H 0.4200 0.9301 0.0401 0.1379 Uiso 1.0 4 calc R . . H34 H 0.4309 0.9447 -0.0255 0.1378 Uiso 1.0 4 calc R . . H35 H 0.7341 0.8367 0.2185 0.0859 Uiso 1.0 4 calc R . . H36 H 0.7176 0.7394 0.2361 0.0858 Uiso 1.0 4 calc R . . H37 H 0.5572 0.7581 -0.0134 0.1608 Uiso 1.0 4 calc R . . H38 H 0.5327 0.7382 0.0476 0.1609 Uiso 1.0 4 calc R . . H39 H 0.2021 0.6614 -0.0264 0.2043 Uiso 1.0 4 calc R . . H40 H 0.2250 0.6341 0.0432 0.2042 Uiso 1.0 4 calc R . . H41 H 0.1754 0.7877 0.0031 0.2679 Uiso 1.0 4 calc R . . H42 H 0.1556 0.7487 0.0617 0.2680 Uiso 1.0 4 calc R . . H43 H 0.4017 0.7522 -0.0667 0.2294 Uiso 1.0 4 calc R . . H44 H 0.3813 0.7109 -0.0091 0.2293 Uiso 1.0 4 calc R . . H45 H 0.0025 0.7586 0.0140 0.1963 Uiso 1.0 4 calc R . . H46 H 0.0224 0.7820 -0.0479 0.1962 Uiso 1.0 4 calc R . . H47 H 0.3265 0.8248 0.0103 0.1981 Uiso 1.0 4 calc R . . H48 H 0.3193 0.8542 -0.0570 0.1981 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0751(8) 0.0644(8) 0.1059(10) 0.0232(6) 0.0453(8) 0.0173(7) S2 0.0717(8) 0.0650(8) 0.1448(13) -0.0228(6) 0.0562(9) -0.0284(8) F1 0.074(3) 0.171(4) 0.337(7) 0.011(3) -0.050(4) 0.098(5) F11 0.120(3) 0.266(5) 0.091(3) -0.001(3) 0.059(3) 0.006(3) F13 0.558(14) 0.124(4) 0.089(3) 0.087(6) 0.049(5) 0.046(3) F14 0.353(9) 0.258(7) 0.077(3) -0.150(7) -0.032(4) 0.043(3) F15 0.225(6) 0.581(14) 0.105(4) 0.148(8) 0.093(5) 0.135(6) F16 0.075(3) 0.302(6) 0.107(3) 0.069(3) 0.029(2) 0.021(3) F17 0.068(3) 0.211(5) 0.368(8) 0.009(3) 0.059(4) 0.177(5) F18 0.146(4) 0.183(4) 0.188(4) 0.079(3) 0.057(3) -0.014(4) F19 0.197(5) 0.193(5) 0.095(3) -0.031(4) 0.049(3) -0.033(3) F20 0.190(4) 0.210(5) 0.080(3) 0.066(4) 0.040(3) 0.045(3) F21 0.071(2) 0.302(6) 0.106(3) -0.072(3) 0.0048(18) 0.054(3) F22 0.055(2) 0.413(8) 0.091(3) -0.007(3) 0.0021(18) -0.031(4) O1 0.062(2) 0.092(3) 0.113(3) -0.0060(17) 0.0136(19) -0.021(2) O2 0.0640(18) 0.0582(18) 0.078(2) 0.0049(14) 0.0206(16) 0.0013(15) O3 0.063(2) 0.100(3) 0.121(3) -0.0004(19) 0.012(2) -0.016(3) N1 0.055(3) 0.062(3) 0.067(3) 0.0141(16) 0.0239(19) 0.0085(18) N2 0.051(2) 0.054(2) 0.067(3) 0.0039(16) 0.0236(17) -0.0004(16) N3 0.0449(19) 0.050(2) 0.076(3) -0.0014(15) 0.0267(17) -0.0032(16) N4 0.0388(18) 0.063(3) 0.071(3) -0.0056(15) 0.0228(16) -0.0089(18) C1 0.045(3) 0.055(3) 0.066(3) 0.0020(18) 0.0189(19) -0.000(2) C2 0.043(2) 0.048(3) 0.072(3) -0.0040(17) 0.0211(19) 0.006(2) C3 0.046(2) 0.047(3) 0.061(3) -0.0051(18) 0.0249(18) -0.0031(19) C4 0.046(3) 0.058(3) 0.058(3) 0.0033(18) 0.0187(19) -0.003(2) C5 0.050(3) 0.061(3) 0.060(3) 0.0028(19) 0.0166(19) -0.005(2) C6 0.062(3) 0.097(4) 0.065(3) 0.004(3) 0.026(3) 0.008(3) C7 0.052(3) 0.076(3) 0.076(3) 0.016(3) 0.017(3) 0.010(3) C8 0.061(3) 0.062(3) 0.071(3) 0.003(2) 0.030(3) -0.003(3) C9 0.070(3) 0.048(3) 0.105(4) 0.005(2) 0.047(3) -0.005(3) C10 0.046(3) 0.077(4) 0.110(4) -0.007(2) 0.030(3) -0.005(3) C11 0.136(6) 0.145(7) 0.048(4) -0.030(5) 0.022(4) 0.008(4) C12 0.047(3) 0.076(3) 0.063(3) 0.004(2) 0.018(2) 0.012(3) C13 0.048(3) 0.096(4) 0.092(4) 0.015(3) 0.013(3) 0.007(3) C14 0.046(3) 0.087(4) 0.072(3) -0.006(2) 0.020(2) 0.006(3) C15 0.089(4) 0.050(3) 0.125(4) 0.008(3) 0.063(3) 0.010(3) C16 0.055(3) 0.061(3) 0.059(3) 0.0015(19) 0.021(2) -0.0024(19) C17 0.061(3) 0.051(3) 0.060(3) 0.0067(19) 0.025(3) -0.0032(19) C18 0.081(4) 0.077(4) 0.100(4) 0.030(3) 0.045(3) 0.016(3) C19 0.048(3) 0.058(3) 0.066(3) 0.008(2) 0.023(2) -0.002(2) C20 0.044(3) 0.159(6) 0.066(4) 0.008(3) 0.020(3) 0.028(4) C21 0.055(3) 0.054(3) 0.089(3) -0.001(2) 0.041(3) -0.004(3) C22 0.076(4) 0.081(4) 0.071(3) 0.001(3) 0.038(3) -0.000(3) C23 0.049(3) 0.104(4) 0.076(4) 0.005(3) 0.029(3) 0.012(3) C24 0.063(3) 0.075(3) 0.066(3) 0.005(3) 0.023(3) 0.003(3) C25 0.073(4) 0.104(4) 0.106(5) 0.018(3) 0.056(4) 0.014(4) C26 0.065(3) 0.066(3) 0.113(4) -0.019(3) 0.050(3) -0.020(3) C27 0.084(4) 0.078(4) 0.095(4) 0.006(3) 0.006(3) 0.013(3) C28 0.085(4) 0.085(4) 0.058(3) -0.007(3) 0.029(3) 0.005(3) C29 0.093(5) 0.063(4) 0.162(6) 0.000(3) 0.039(4) 0.001(4) C30 0.065(3) 0.059(3) 0.103(4) -0.016(3) 0.037(3) -0.017(3) C33 0.083(4) 0.094(4) 0.088(4) 0.005(3) 0.012(3) -0.019(3) C34 0.104(5) 0.078(4) 0.152(6) 0.015(4) 0.030(4) 0.019(4) C35 0.053(3) 0.060(3) 0.070(3) -0.008(2) 0.025(2) -0.010(2) C36 0.077(4) 0.157(7) 0.089(5) 0.007(4) 0.039(4) 0.018(5) C37 0.046(3) 0.049(3) 0.075(3) -0.0003(18) 0.028(2) -0.000(2) C38 0.081(4) 0.143(6) 0.102(5) 0.022(4) 0.013(4) 0.017(4) C39 0.079(4) 0.112(5) 0.153(6) 0.005(4) 0.002(4) -0.006(5) C40 0.052(3) 0.060(3) 0.102(4) 0.0139(19) 0.034(3) 0.016(3) C41 0.126(6) 0.114(6) 0.162(7) 0.014(5) 0.024(5) -0.040(5) C42 0.073(5) 0.304(12) 0.133(7) -0.044(7) 0.005(5) 0.058(8) C43 0.189(11) 0.187(11) 0.294(14) -0.101(9) -0.062(10) -0.060(10) C44 0.112(7) 0.151(8) 0.310(13) -0.031(6) -0.021(7) -0.091(8) C45 0.170(8) 0.112(6) 0.209(9) -0.021(6) 0.057(7) -0.068(6) C46 0.090(6) 0.154(8) 0.251(11) -0.019(6) -0.002(6) 0.012(8) C47 0.045(3) 0.057(3) 0.059(3) 0.0004(18) 0.0182(19) 0.0017(19) C48 0.044(3) 0.067(3) 0.065(3) 0.0014(19) 0.022(2) 0.008(2) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S1 C4 1.642(4) yes . . S2 C2 1.651(4) yes . . F1 C20 1.300(8) yes . . F11 C36 1.328(9) yes . . F13 C11 1.167(11) yes . . F14 C11 1.239(10) yes . . F15 C11 1.240(11) yes . . F16 C25 1.279(8) yes . . F17 C25 1.256(8) yes . . F18 C25 1.308(8) yes . . F19 C36 1.325(9) yes . . F20 C36 1.287(8) yes . . F21 C20 1.230(8) yes . . F22 C20 1.301(8) yes . . O1 C39 1.413(7) yes . . O1 C41 1.418(8) yes . . O2 C27 1.434(5) yes . . O2 C33 1.437(6) yes . . O3 C38 1.402(7) yes . . O3 C45 1.404(9) yes . . N1 C4 1.366(6) yes . . N1 C17 1.402(7) yes . . N2 C4 1.366(6) yes . . N2 C19 1.422(5) yes . . N3 C2 1.354(6) yes . . N3 C3 1.406(5) yes . . N4 C2 1.355(6) yes . . N4 C47 1.401(6) yes . . C1 C3 1.404(6) yes . . C1 C35 1.380(6) yes . . C3 C37 1.389(5) yes . . C5 C7 1.381(6) yes . . C5 C19 1.392(6) yes . . C6 C14 1.391(8) yes . . C6 C23 1.381(6) yes . . C6 C36 1.492(8) yes . . C7 C13 1.514(7) yes . . C7 C18 1.385(7) yes . . C8 C16 1.389(7) yes . . C8 C22 1.384(7) yes . . C8 C25 1.469(7) yes . . C9 C30 1.384(7) yes . . C9 C37 1.395(6) yes . . C10 C26 1.564(8) yes . . C10 C35 1.518(7) yes . . C11 C28 1.488(8) yes . . C12 C20 1.481(6) yes . . C12 C23 1.376(7) yes . . C12 C48 1.386(7) yes . . C13 C40 1.551(7) yes . . C14 C47 1.383(7) yes . . C15 C18 1.367(8) yes . . C15 C21 1.380(6) yes . . C16 C17 1.364(6) yes . . C17 C24 1.396(6) yes . . C19 C21 1.384(6) yes . . C21 C26 1.514(6) yes . . C22 C28 1.352(7) yes . . C24 C28 1.369(8) yes . . C27 C34 1.475(8) yes . . C29 C33 1.519(8) yes . . C29 C34 1.478(8) yes . . C30 C35 1.386(6) yes . . C37 C40 1.516(5) yes . . C38 C42 1.474(11) yes . . C39 C46 1.418(10) yes . . C41 C44 1.457(11) yes . . C42 C43 1.433(16) yes . . C43 C45 1.430(14) yes . . C44 C46 1.403(13) yes . . C47 C48 1.389(5) yes . . N1 H1 0.76(4) no . . N2 H3 0.97(4) no . . N3 H2 0.84(4) no . . N4 H4 0.89(4) no . . C1 H5 0.930 no . . C5 H6 0.930 no . . C9 H7 0.930 no . . C10 H17 0.970 no . . C10 H18 0.970 no . . C13 H19 0.970 no . . C13 H20 0.970 no . . C14 H8 0.930 no . . C15 H9 0.930 no . . C16 H10 0.930 no . . C18 H11 0.930 no . . C22 H12 0.930 no . . C23 H13 0.930 no . . C24 H14 0.930 no . . C26 H21 0.970 no . . C26 H22 0.970 no . . C27 H23 0.970 no . . C27 H24 0.970 no . . C29 H25 0.970 no . . C29 H26 0.970 no . . C30 H15 0.930 no . . C33 H27 0.970 no . . C33 H28 0.970 no . . C34 H29 0.970 no . . C34 H30 0.970 no . . C38 H31 0.970 no . . C38 H32 0.970 no . . C39 H33 0.970 no . . C39 H34 0.970 no . . C40 H35 0.970 no . . C40 H36 0.970 no . . C41 H37 0.970 no . . C41 H38 0.970 no . . C42 H39 0.970 no . . C42 H40 0.970 no . . C43 H41 0.970 no . . C43 H42 0.970 no . . C44 H43 0.970 no . . C44 H44 0.970 no . . C45 H45 0.970 no . . C45 H46 0.970 no . . C46 H47 0.970 no . . C46 H48 0.970 no . . C48 H16 0.930 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C39 O1 C41 107.7(4) yes . . . C27 O2 C33 107.7(4) yes . . . C38 O3 C45 109.4(5) yes . . . C4 N1 C17 127.1(4) yes . . . C4 N2 C19 128.1(4) yes . . . C2 N3 C3 128.3(4) yes . . . C2 N4 C47 125.8(3) yes . . . C3 C1 C35 121.4(4) yes . . . S2 C2 N3 120.9(4) yes . . . S2 C2 N4 124.8(4) yes . . . N3 C2 N4 114.3(4) yes . . . N3 C3 C1 116.9(4) yes . . . N3 C3 C37 121.8(3) yes . . . C1 C3 C37 119.9(4) yes . . . S1 C4 N1 125.8(4) yes . . . S1 C4 N2 120.5(3) yes . . . N1 C4 N2 113.7(4) yes . . . C7 C5 C19 120.6(4) yes . . . C14 C6 C23 121.0(5) yes . . . C14 C6 C36 117.6(4) yes . . . C23 C6 C36 121.3(5) yes . . . C5 C7 C13 120.1(4) yes . . . C5 C7 C18 116.8(5) yes . . . C13 C7 C18 121.9(5) yes . . . C16 C8 C22 120.7(4) yes . . . C16 C8 C25 120.3(5) yes . . . C22 C8 C25 118.9(5) yes . . . C30 C9 C37 121.7(4) yes . . . C26 C10 C35 113.1(3) yes . . . F13 C11 F14 104.4(7) yes . . . F13 C11 F15 103.9(9) yes . . . F13 C11 C28 119.8(6) yes . . . F14 C11 F15 98.3(7) yes . . . F14 C11 C28 112.9(7) yes . . . F15 C11 C28 114.8(7) yes . . . C20 C12 C23 118.6(5) yes . . . C20 C12 C48 119.7(4) yes . . . C23 C12 C48 121.7(4) yes . . . C7 C13 C40 111.9(4) yes . . . C6 C14 C47 120.1(4) yes . . . C18 C15 C21 122.4(5) yes . . . C8 C16 C17 119.6(4) yes . . . N1 C17 C16 123.6(4) yes . . . N1 C17 C24 117.1(4) yes . . . C16 C17 C24 119.3(5) yes . . . C7 C18 C15 120.3(5) yes . . . N2 C19 C5 117.1(4) yes . . . N2 C19 C21 121.4(4) yes . . . C5 C19 C21 120.9(4) yes . . . F1 C20 F21 106.0(5) yes . . . F1 C20 F22 100.5(6) yes . . . F1 C20 C12 111.3(5) yes . . . F21 C20 F22 107.0(5) yes . . . F21 C20 C12 117.4(5) yes . . . F22 C20 C12 113.1(5) yes . . . C15 C21 C19 115.6(4) yes . . . C15 C21 C26 119.3(4) yes . . . C19 C21 C26 123.3(4) yes . . . C8 C22 C28 119.1(5) yes . . . C6 C23 C12 118.4(5) yes . . . C17 C24 C28 120.1(4) yes . . . F16 C25 F17 109.1(5) yes . . . F16 C25 F18 100.5(5) yes . . . F16 C25 C8 116.2(6) yes . . . F17 C25 F18 101.3(6) yes . . . F17 C25 C8 115.2(5) yes . . . F18 C25 C8 112.5(5) yes . . . C10 C26 C21 113.0(4) yes . . . O2 C27 C34 108.6(4) yes . . . C11 C28 C22 121.9(6) yes . . . C11 C28 C24 116.9(5) yes . . . C22 C28 C24 121.2(4) yes . . . C33 C29 C34 102.8(5) yes . . . C9 C30 C35 120.3(4) yes . . . O2 C33 C29 104.0(4) yes . . . C27 C34 C29 103.7(5) yes . . . C1 C35 C10 119.3(4) yes . . . C1 C35 C30 117.3(4) yes . . . C10 C35 C30 121.8(4) yes . . . F11 C36 F19 104.4(6) yes . . . F11 C36 F20 108.4(6) yes . . . F11 C36 C6 111.9(5) yes . . . F19 C36 F20 105.4(5) yes . . . F19 C36 C6 112.1(6) yes . . . F20 C36 C6 113.9(6) yes . . . C3 C37 C9 116.3(4) yes . . . C3 C37 C40 123.2(4) yes . . . C9 C37 C40 118.6(4) yes . . . O3 C38 C42 104.8(6) yes . . . O1 C39 C46 108.5(6) yes . . . C13 C40 C37 113.3(4) yes . . . O1 C41 C44 107.4(6) yes . . . C38 C42 C43 106.1(8) yes . . . C42 C43 C45 106.3(8) yes . . . C41 C44 C46 106.9(8) yes . . . O3 C45 C43 108.2(7) yes . . . C39 C46 C44 107.9(7) yes . . . N4 C47 C14 118.9(4) yes . . . N4 C47 C48 121.8(4) yes . . . C14 C47 C48 119.3(4) yes . . . C12 C48 C47 119.6(4) yes . . . C4 N1 H1 116(4) no . . . C17 N1 H1 115(4) no . . . C4 N2 H3 116(3) no . . . C19 N2 H3 116(3) no . . . C2 N3 H2 115(3) no . . . C3 N3 H2 117(3) no . . . C2 N4 H4 121(3) no . . . C47 N4 H4 113(3) no . . . C3 C1 H5 119.268 no . . . C35 C1 H5 119.363 no . . . C7 C5 H6 119.371 no . . . C19 C5 H6 119.975 no . . . C30 C9 H7 119.933 no . . . C37 C9 H7 118.345 no . . . C26 C10 H17 109.645 no . . . C26 C10 H18 110.939 no . . . C35 C10 H17 106.645 no . . . C35 C10 H18 106.986 no . . . H17 C10 H18 109.394 no . . . C7 C13 H19 106.651 no . . . C7 C13 H20 107.137 no . . . C40 C13 H19 110.314 no . . . C40 C13 H20 111.307 no . . . H19 C13 H20 109.372 no . . . C6 C14 H8 119.779 no . . . C47 C14 H8 120.119 no . . . C18 C15 H9 119.444 no . . . C21 C15 H9 118.149 no . . . C8 C16 H10 119.865 no . . . C17 C16 H10 120.544 no . . . C7 C18 H11 119.169 no . . . C15 C18 H11 120.482 no . . . C8 C22 H12 119.916 no . . . C28 C22 H12 121.024 no . . . C6 C23 H13 120.506 no . . . C12 C23 H13 121.096 no . . . C17 C24 H14 119.894 no . . . C28 C24 H14 119.967 no . . . C10 C26 H21 109.667 no . . . C10 C26 H22 111.032 no . . . C21 C26 H21 106.361 no . . . C21 C26 H22 107.234 no . . . H21 C26 H22 109.385 no . . . O2 C27 H23 108.249 no . . . O2 C27 H24 108.351 no . . . C34 C27 H23 110.741 no . . . C34 C27 H24 111.424 no . . . H23 C27 H24 109.426 no . . . C33 C29 H25 111.973 no . . . C33 C29 H26 110.306 no . . . C34 C29 H25 111.191 no . . . C34 C29 H26 110.917 no . . . H25 C29 H26 109.493 no . . . C9 C30 H15 119.950 no . . . C35 C30 H15 119.744 no . . . O2 C33 H27 109.773 no . . . O2 C33 H28 109.813 no . . . C29 C33 H27 111.485 no . . . C29 C33 H28 112.268 no . . . H27 C33 H28 109.419 no . . . C27 C34 H29 110.356 no . . . C27 C34 H30 109.782 no . . . C29 C34 H29 111.710 no . . . C29 C34 H30 111.683 no . . . H29 C34 H30 109.455 no . . . O3 C38 H31 109.568 no . . . O3 C38 H32 109.015 no . . . C42 C38 H31 113.607 no . . . C42 C38 H32 110.235 no . . . H31 C38 H32 109.454 no . . . O1 C39 H33 109.681 no . . . O1 C39 H34 110.806 no . . . C46 C39 H33 108.377 no . . . C46 C39 H34 109.930 no . . . H33 C39 H34 109.476 no . . . C13 C40 H35 110.971 no . . . C13 C40 H36 110.033 no . . . C37 C40 H35 106.317 no . . . C37 C40 H36 106.672 no . . . H35 C40 H36 109.354 no . . . O1 C41 H37 109.624 no . . . O1 C41 H38 108.286 no . . . C44 C41 H37 112.981 no . . . C44 C41 H38 109.079 no . . . H37 C41 H38 109.399 no . . . C38 C42 H39 107.724 no . . . C38 C42 H40 110.069 no . . . C43 C42 H39 109.509 no . . . C43 C42 H40 113.715 no . . . H39 C42 H40 109.479 no . . . C42 C43 H41 109.935 no . . . C42 C43 H42 107.026 no . . . C45 C43 H41 112.940 no . . . C45 C43 H42 110.927 no . . . H41 C43 H42 109.477 no . . . C41 C44 H43 111.074 no . . . C41 C44 H44 115.927 no . . . C46 C44 H43 105.607 no . . . C46 C44 H44 107.661 no . . . H43 C44 H44 109.104 no . . . O3 C45 H45 107.785 no . . . O3 C45 H46 108.872 no . . . C43 C45 H45 111.897 no . . . C43 C45 H46 110.594 no . . . H45 C45 H46 109.356 no . . . C39 C46 H47 110.786 no . . . C39 C46 H48 109.371 no . . . C44 C46 H47 108.403 no . . . C44 C46 H48 110.828 no . . . H47 C46 H48 109.496 no . . . C12 C48 H16 120.356 no . . . C47 C48 H16 120.041 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C39 O1 C41 C44 1.6(7) no . . . . C41 O1 C39 C46 6.4(7) no . . . . C27 O2 C33 C29 -24.8(5) no . . . . C33 O2 C27 C34 4.2(6) no . . . . C38 O3 C45 C43 7.5(9) no . . . . C45 O3 C38 C42 -18.8(7) no . . . . C4 N1 C17 C16 38.7(6) no . . . . C4 N1 C17 C24 -144.9(4) no . . . . C17 N1 C4 S1 6.1(6) no . . . . C17 N1 C4 N2 -175.1(3) no . . . . C4 N2 C19 C5 -134.4(4) no . . . . C4 N2 C19 C21 54.8(5) no . . . . C19 N2 C4 S1 -174.2(3) no . . . . C19 N2 C4 N1 7.0(5) no . . . . C2 N3 C3 C1 -145.6(4) no . . . . C2 N3 C3 C37 47.8(6) no . . . . C3 N3 C2 S2 -165.0(3) no . . . . C3 N3 C2 N4 16.8(5) no . . . . C2 N4 C47 C14 -139.2(4) no . . . . C2 N4 C47 C48 42.3(5) no . . . . C47 N4 C2 S2 13.4(6) no . . . . C47 N4 C2 N3 -168.4(3) no . . . . C3 C1 C35 C10 153.8(4) no . . . . C3 C1 C35 C30 -12.1(6) no . . . . C35 C1 C3 N3 -169.5(4) no . . . . C35 C1 C3 C37 -2.6(6) no . . . . N3 C3 C37 C9 -177.6(4) no . . . . N3 C3 C37 C40 18.2(7) no . . . . C1 C3 C37 C9 16.2(6) no . . . . C1 C3 C37 C40 -148.0(4) no . . . . C7 C5 C19 N2 -172.8(4) no . . . . C7 C5 C19 C21 -1.9(6) no . . . . C19 C5 C7 C13 154.2(4) no . . . . C19 C5 C7 C18 -13.5(6) no . . . . C14 C6 C23 C12 1.7(7) no . . . . C23 C6 C14 C47 -1.4(7) no . . . . C14 C6 C36 F11 178.6(5) no . . . . C14 C6 C36 F19 -64.5(7) no . . . . C14 C6 C36 F20 55.1(7) no . . . . C36 C6 C14 C47 -178.3(5) no . . . . C23 C6 C36 F11 1.7(9) no . . . . C23 C6 C36 F19 118.6(5) no . . . . C23 C6 C36 F20 -121.8(6) no . . . . C36 C6 C23 C12 178.6(5) no . . . . C5 C7 C13 C40 -100.7(5) no . . . . C5 C7 C18 C15 14.9(7) no . . . . C13 C7 C18 C15 -152.6(4) no . . . . C18 C7 C13 C40 66.3(5) no . . . . C16 C8 C22 C28 -1.3(6) no . . . . C22 C8 C16 C17 -0.3(6) no . . . . C16 C8 C25 F16 7.1(7) no . . . . C16 C8 C25 F17 136.5(5) no . . . . C16 C8 C25 F18 -108.0(6) no . . . . C25 C8 C16 C17 179.5(4) no . . . . C22 C8 C25 F16 -173.0(4) no . . . . C22 C8 C25 F17 -43.6(7) no . . . . C22 C8 C25 F18 71.9(6) no . . . . C25 C8 C22 C28 178.8(4) no . . . . C30 C9 C37 C3 -15.8(7) no . . . . C30 C9 C37 C40 149.2(4) no . . . . C37 C9 C30 C35 1.3(7) no . . . . C26 C10 C35 C1 -94.5(4) no . . . . C26 C10 C35 C30 70.8(5) no . . . . C35 C10 C26 C21 18.1(5) no . . . . F13 C11 C28 C22 115.0(9) no . . . . F13 C11 C28 C24 -64.6(10) no . . . . F14 C11 C28 C22 -121.4(7) no . . . . F14 C11 C28 C24 59.1(9) no . . . . F15 C11 C28 C22 -9.7(10) no . . . . F15 C11 C28 C24 170.7(7) no . . . . C20 C12 C23 C6 178.9(4) no . . . . C23 C12 C20 F1 -87.7(6) no . . . . C23 C12 C20 F21 34.7(8) no . . . . C23 C12 C20 F22 160.0(5) no . . . . C20 C12 C48 C47 -179.7(4) no . . . . C48 C12 C20 F1 92.6(6) no . . . . C48 C12 C20 F21 -145.0(5) no . . . . C48 C12 C20 F22 -19.7(7) no . . . . C23 C12 C48 C47 0.6(6) no . . . . C48 C12 C23 C6 -1.4(6) no . . . . C7 C13 C40 C37 22.5(5) no . . . . C6 C14 C47 N4 -178.0(4) no . . . . C6 C14 C47 C48 0.6(6) no . . . . C18 C15 C21 C19 -14.3(7) no . . . . C18 C15 C21 C26 151.1(5) no . . . . C21 C15 C18 C7 -0.9(8) no . . . . C8 C16 C17 N1 178.6(3) no . . . . C8 C16 C17 C24 2.2(6) no . . . . N1 C17 C24 C28 -179.1(3) no . . . . C16 C17 C24 C28 -2.5(6) no . . . . N2 C19 C21 C15 -174.0(4) no . . . . N2 C19 C21 C26 21.3(7) no . . . . C5 C19 C21 C15 15.5(6) no . . . . C5 C19 C21 C26 -149.2(4) no . . . . C15 C21 C26 C10 -93.5(5) no . . . . C19 C21 C26 C10 70.7(6) no . . . . C8 C22 C28 C11 -178.5(4) no . . . . C8 C22 C28 C24 1.0(7) no . . . . C17 C24 C28 C11 -179.6(4) no . . . . C17 C24 C28 C22 0.9(7) no . . . . O2 C27 C34 C29 18.8(7) no . . . . C33 C29 C34 C27 -32.9(6) no . . . . C34 C29 C33 O2 36.0(6) no . . . . C9 C30 C35 C1 12.8(7) no . . . . C9 C30 C35 C10 -152.8(4) no . . . . C3 C37 C40 C13 64.2(6) no . . . . C9 C37 C40 C13 -99.6(5) no . . . . O3 C38 C42 C43 23.0(7) no . . . . O1 C39 C46 C44 -12.1(9) no . . . . O1 C41 C44 C46 -9.0(10) no . . . . C38 C42 C43 C45 -18.6(11) no . . . . C42 C43 C45 O3 7.4(13) no . . . . C41 C44 C46 C39 12.9(12) no . . . . N4 C47 C48 C12 178.3(3) no . . . . C14 C47 C48 C12 -0.2(6) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S1 C16 3.180(5) no . . S1 C17 3.182(5) no . . S2 C47 3.136(5) no . . S2 C48 3.180(5) no . . F1 C23 3.104(7) no . . F1 C48 3.166(6) no . . F11 C23 2.707(6) no . . F13 C22 3.327(8) no . . F13 C24 2.946(7) no . . F14 C22 3.346(7) no . . F14 C24 2.841(7) no . . F15 C22 2.731(8) no . . F15 C24 3.518(9) no . . F16 C16 2.740(5) no . . F16 C22 3.585(6) no . . F17 C16 3.468(7) no . . F17 C22 2.813(6) no . . F18 C16 3.306(7) no . . F18 C22 2.997(6) no . . F19 C14 2.944(7) no . . F19 C23 3.409(6) no . . F20 C14 2.883(7) no . . F20 C23 3.421(6) no . . F21 C23 2.793(5) no . . F21 C48 3.503(6) no . . F22 C23 3.554(6) no . . F22 C48 2.710(5) no . . N1 C19 2.800(7) no . . N1 C21 3.049(6) no . . N1 C26 3.267(6) no . . N2 C1 3.447(6) no . . N2 C10 3.526(6) no . . N2 C26 2.992(6) no . . N3 C5 3.313(6) no . . N3 C13 3.382(6) no . . N3 C40 2.987(5) no . . N4 C3 2.807(6) no . . N4 C37 3.055(6) no . . N4 C40 3.191(6) no . . C1 C5 3.314(5) no . . C1 C9 2.729(6) no . . C1 C19 3.098(6) no . . C1 C21 3.261(7) no . . C1 C26 3.415(7) no . . C2 C14 3.588(7) no . . C2 C37 3.116(6) no . . C2 C40 3.224(6) no . . C2 C48 3.040(6) no . . C3 C5 3.100(6) no . . C3 C7 3.164(6) no . . C3 C13 3.208(5) no . . C3 C19 3.482(7) no . . C3 C30 2.758(6) no . . C4 C5 3.600(6) no . . C4 C16 3.070(7) no . . C4 C21 3.163(6) no . . C4 C26 3.342(6) no . . C5 C15 2.717(6) no . . C5 C37 3.313(6) no . . C5 C40 3.449(7) no . . C6 C48 2.760(7) no . . C7 C9 3.298(7) no . . C7 C21 2.807(6) no . . C7 C37 2.770(7) no . . C8 C24 2.733(6) no . . C9 C13 3.455(6) no . . C9 C15 3.336(8) no . . C9 C18 3.083(7) no . . C10 C15 3.402(6) no . . C10 C19 3.261(6) no . . C12 C14 2.750(5) no . . C15 C30 3.069(7) no . . C15 C35 3.243(7) no . . C16 C28 2.750(6) no . . C17 C22 2.770(8) no . . C18 C19 2.730(7) no . . C18 C30 3.402(6) no . . C18 C37 3.169(7) no . . C18 C40 3.173(8) no . . C19 C35 3.230(6) no . . C21 C30 3.221(7) no . . C21 C35 2.785(6) no . . C23 C47 2.794(7) no . . C26 C30 3.245(8) no . . C35 C37 2.815(6) no . . F1 C10 3.420(7) no . 1_655 F1 C26 3.572(6) no . 1_655 F1 C29 3.534(9) no . 2_645 F11 F21 2.819(6) no . 3_775 F11 C23 3.474(7) no . 3_775 F11 C45 3.361(9) no . 1_655 F13 C6 3.569(7) no . 4_465 F13 C14 3.456(7) no . 4_465 F14 C5 3.598(7) no . 3_676 F14 C33 3.207(7) no . 3_676 F15 F18 3.289(9) no . 3_576 F16 F22 2.798(6) no . 1_455 F17 C44 3.445(12) no . 4_465 F18 F15 3.289(9) no . 3_576 F18 C9 3.460(7) no . 2_555 F19 C27 3.257(6) no . 3_675 F19 C34 3.469(7) no . 3_675 F20 F21 3.407(7) no . 3_775 F20 C27 3.412(6) no . 3_675 F21 F11 2.819(6) no . 3_775 F21 F20 3.407(7) no . 3_775 F22 F16 2.798(6) no . 1_655 F22 C16 3.525(5) no . 1_655 O1 N4 2.919(5) no . . O1 C3 3.541(6) no . . O1 C14 3.307(6) no . . O1 C47 3.559(5) no . . O2 N2 2.982(5) no . . O2 N3 2.943(5) no . . O2 C1 3.576(5) no . . O3 N1 2.999(5) no . 4_464 O3 C17 3.577(5) no . 4_464 O3 C19 3.438(6) no . 4_464 O3 C24 3.178(6) no . 4_464 N1 O3 2.999(5) no . 4_565 N2 O2 2.982(5) no . . N3 O2 2.943(5) no . . N4 O1 2.919(5) no . . C1 O2 3.576(5) no . . C3 O1 3.541(6) no . . C5 F14 3.598(7) no . 3_676 C6 F13 3.569(7) no . 4_564 C9 F18 3.460(7) no . 2_545 C10 F1 3.420(7) no . 1_455 C14 F13 3.456(7) no . 4_564 C14 O1 3.307(6) no . . C16 F22 3.525(5) no . 1_455 C17 O3 3.577(5) no . 4_565 C19 O3 3.438(6) no . 4_565 C23 F11 3.474(7) no . 3_775 C24 O3 3.178(6) no . 4_565 C24 C38 3.481(8) no . 2_555 C26 F1 3.572(6) no . 1_455 C27 F19 3.257(6) no . 3_675 C27 F20 3.412(6) no . 3_675 C29 F1 3.534(9) no . 2_655 C33 F14 3.207(7) no . 3_676 C34 F19 3.469(7) no . 3_675 C38 C24 3.481(8) no . 2_545 C44 F17 3.445(12) no . 4_564 C45 F11 3.361(9) no . 1_455 C47 O1 3.559(5) no . . S1 H1 3.32(4) no . . S1 H3 2.69(4) no . . S1 H10 2.7328 no . . S2 H2 2.65(4) no . . S2 H4 3.45(4) no . . S2 H16 2.8086 no . . F1 H13 3.1461 no . . F1 H16 3.2346 no . . F11 H13 2.3944 no . . F13 H12 3.5013 no . . F13 H14 2.8286 no . . F14 H12 3.5496 no . . F14 H14 2.7065 no . . F15 H12 2.4636 no . . F16 H10 2.4365 no . . F17 H12 2.6228 no . . F18 H10 3.4471 no . . F18 H12 2.9268 no . . F19 H8 2.8108 no . . F19 H13 3.5954 no . . F20 H8 2.7348 no . . F21 H13 2.5740 no . . F22 H16 2.4190 no . . O1 H43 2.8780 no . . O1 H44 3.0636 no . . O1 H47 2.8618 no . . O1 H48 3.0143 no . . O2 H25 3.1623 no . . O2 H26 2.6987 no . . O2 H29 3.1111 no . . O2 H30 2.8722 no . . O3 H39 2.7213 no . . O3 H40 3.0689 no . . O3 H41 3.0160 no . . O3 H42 2.8782 no . . N1 H3 3.16(4) no . . N1 H10 2.6373 no . . N1 H14 2.5368 no . . N1 H21 2.5835 no . . N2 H1 2.34(4) no . . N2 H5 3.2480 no . . N2 H6 2.5505 no . . N2 H18 3.3290 no . . N2 H21 2.7067 no . . N3 H4 2.45(4) no . . N3 H5 2.5417 no . . N3 H6 3.1544 no . . N3 H19 3.0968 no . . N3 H35 2.8000 no . . N4 H2 3.01(4) no . . N4 H8 2.5603 no . . N4 H16 2.6222 no . . N4 H35 2.4660 no . . C1 H2 2.55(4) no . . C1 H3 3.17(4) no . . C1 H15 3.1967 no . . C1 H17 3.2015 no . . C1 H18 2.5438 no . . C2 H16 2.8492 no . . C2 H19 3.3713 no . . C2 H35 2.6259 no . . C3 H4 2.57(5) no . . C3 H6 3.3460 no . . C3 H7 3.1952 no . . C3 H19 3.3337 no . . C3 H35 2.7500 no . . C3 H36 3.2996 no . . C4 H10 2.8857 no . . C4 H21 2.6793 no . . C5 H1 3.51(5) no . . C5 H2 3.06(4) no . . C5 H3 2.63(4) no . . C5 H11 3.1865 no . . C5 H19 2.5256 no . . C5 H20 3.1812 no . . C7 H9 3.2238 no . . C7 H35 3.2960 no . . C7 H36 3.0161 no . . C9 H11 3.3276 no . . C9 H35 3.1776 no . . C9 H36 2.5117 no . . C10 H5 2.6735 no . . C10 H15 2.7409 no . . C11 H12 2.6592 no . . C11 H14 2.5603 no . . C13 H6 2.6873 no . . C13 H11 2.7294 no . . C14 H4 2.50(5) no . . C14 H13 3.2513 no . . C14 H16 3.2329 no . . C15 H15 3.3416 no . . C15 H21 3.2007 no . . C15 H22 2.5492 no . . C16 H1 3.06(4) no . . C16 H12 3.2466 no . . C16 H14 3.2192 no . . C17 H21 3.3804 no . . C18 H6 3.1916 no . . C18 H7 3.3228 no . . C18 H19 3.2839 no . . C18 H20 2.7253 no . . C18 H36 3.2928 no . . C19 H1 2.47(5) no . . C19 H5 3.3007 no . . C19 H9 3.1733 no . . C19 H18 3.4561 no . . C19 H21 2.7020 no . . C19 H22 3.2932 no . . C20 H13 2.6138 no . . C20 H16 2.6350 no . . C21 H1 2.68(4) no . . C21 H3 3.15(4) no . . C21 H6 3.2505 no . . C21 H11 3.2430 no . . C21 H17 3.2861 no . . C21 H18 3.0908 no . . C22 H10 3.2459 no . . C22 H14 3.2038 no . . C23 H8 3.2453 no . . C23 H16 3.2462 no . . C24 H1 2.45(5) no . . C24 H10 3.2279 no . . C24 H12 3.2125 no . . C25 H10 2.6346 no . . C25 H12 2.6034 no . . C26 H1 3.20(4) no . . C26 H9 2.6567 no . . C26 H15 3.3947 no . . C27 H25 3.1506 no . . C27 H26 2.7157 no . . C27 H27 2.7825 no . . C27 H28 3.0972 no . . C29 H23 2.8354 no . . C29 H24 3.0916 no . . C30 H5 3.1980 no . . C30 H9 3.2631 no . . C30 H17 2.6870 no . . C30 H18 3.2839 no . . C30 H22 3.4387 no . . C33 H23 2.9796 no . . C33 H24 2.9328 no . . C33 H29 3.1755 no . . C33 H30 2.7400 no . . C34 H27 2.7182 no . . C34 H28 3.1818 no . . C35 H7 3.2400 no . . C35 H21 3.2880 no . . C35 H22 3.0977 no . . C36 H8 2.5962 no . . C36 H13 2.6716 no . . C37 H2 3.07(4) no . . C37 H4 2.79(4) no . . C37 H5 3.2510 no . . C37 H11 3.5435 no . . C37 H15 3.2607 no . . C37 H19 3.0362 no . . C37 H20 3.3186 no . . C38 H41 3.0942 no . . C38 H42 2.8009 no . . C38 H45 2.8765 no . . C38 H46 2.9744 no . . C39 H37 2.9603 no . . C39 H38 2.8938 no . . C39 H43 2.7891 no . . C39 H44 3.0140 no . . C40 H2 3.57(4) no . . C40 H4 3.27(4) no . . C40 H7 2.6638 no . . C40 H11 3.2932 no . . C41 H33 2.9608 no . . C41 H34 2.9058 no . . C41 H47 2.8458 no . . C41 H48 3.0322 no . . C42 H45 2.9955 no . . C42 H46 2.8934 no . . C43 H31 3.1208 no . . C43 H32 2.7894 no . . C44 H33 2.9828 no . . C44 H34 2.8583 no . . C45 H31 3.0465 no . . C45 H32 2.7848 no . . C45 H39 2.7757 no . . C45 H40 3.0799 no . . C46 H37 3.0290 no . . C46 H38 2.8585 no . . C47 H35 3.0653 no . . C48 H4 3.13(4) no . . C48 H8 3.2343 no . . C48 H13 3.2521 no . . C48 H35 3.1695 no . . H1 H3 3.28(6) no . . H1 H10 3.3442 no . . H1 H14 2.3226 no . . H1 H21 2.7051 no . . H2 H3 2.99(6) no . . H2 H4 3.24(6) no . . H2 H5 2.4667 no . . H2 H6 2.7465 no . . H2 H19 3.2254 no . . H2 H35 3.4538 no . . H3 H5 2.7820 no . . H3 H6 2.5341 no . . H3 H18 3.4172 no . . H3 H21 3.3962 no . . H4 H8 2.3667 no . . H4 H16 3.4071 no . . H4 H35 2.7233 no . . H5 H17 3.4153 no . . H5 H18 2.3618 no . . H6 H19 2.3510 no . . H6 H20 3.3740 no . . H7 H11 3.3063 no . . H7 H15 2.3130 no . . H7 H35 3.3503 no . . H7 H36 2.3175 no . . H9 H11 2.2970 no . . H9 H15 3.2734 no . . H9 H21 3.4016 no . . H9 H22 2.3519 no . . H10 H21 3.4193 no . . H11 H19 3.5940 no . . H11 H20 2.6166 no . . H11 H36 3.1529 no . . H15 H17 2.5718 no . . H15 H18 3.5865 no . . H15 H22 3.3390 no . . H16 H35 2.7937 no . . H17 H21 2.6458 no . . H17 H22 2.2531 no . . H18 H21 2.2518 no . . H18 H22 2.8193 no . . H19 H35 2.2655 no . . H19 H36 2.8178 no . . H20 H35 2.6333 no . . H20 H36 2.2653 no . . H23 H26 2.9190 no . . H23 H28 3.5898 no . . H23 H29 2.1786 no . . H23 H30 2.7466 no . . H24 H27 3.1341 no . . H24 H29 2.5852 no . . H24 H30 2.1773 no . . H25 H27 2.3096 no . . H25 H28 2.5611 no . . H25 H29 2.5226 no . . H25 H30 2.2525 no . . H26 H27 2.8401 no . . H26 H28 2.2929 no . . H26 H29 2.2458 no . . H26 H30 2.8106 no . . H27 H30 2.7779 no . . H31 H39 2.1947 no . . H31 H40 2.5599 no . . H31 H46 3.5521 no . . H32 H39 2.7475 no . . H32 H40 2.1917 no . . H32 H42 2.9586 no . . H32 H45 3.0957 no . . H33 H38 3.3409 no . . H33 H44 3.5296 no . . H33 H47 2.0776 no . . H33 H48 2.5282 no . . H34 H37 3.3570 no . . H34 H43 3.0831 no . . H34 H47 2.6731 no . . H34 H48 2.0781 no . . H37 H43 2.1976 no . . H37 H44 2.6831 no . . H37 H48 3.5875 no . . H38 H43 2.7171 no . . H38 H44 2.2064 no . . H38 H47 3.1305 no . . H39 H41 2.1250 no . . H39 H42 2.6893 no . . H39 H46 3.1020 no . . H40 H41 2.5445 no . . H40 H42 2.1335 no . . H41 H45 2.6373 no . . H41 H46 2.1543 no . . H42 H45 2.1444 no . . H42 H46 2.6901 no . . H43 H47 2.6093 no . . H43 H48 2.0225 no . . H44 H47 2.0246 no . . H44 H48 2.4904 no . . S1 H15 3.2377 no . 2_555 S1 H17 2.9963 no . 2_555 S1 H22 3.0647 no . 2_555 S1 H24 3.3608 no . . S1 H32 3.5790 no . 2_555 S1 H40 3.3931 no . 2_555 S2 H11 3.1476 no . 2_655 S2 H20 3.3757 no . 2_655 S2 H26 3.2427 no . . S2 H28 3.2035 no . . S2 H36 2.8434 no . 2_655 S2 H48 3.3251 no . 3_675 F1 H10 3.5091 no . 1_655 F1 H17 3.3463 no . 1_655 F1 H18 2.9602 no . 1_655 F1 H21 3.0174 no . 1_655 F1 H25 2.8798 no . 2_645 F1 H27 3.1893 no . 2_645 F1 H30 3.0174 no . 2_645 F11 H13 2.8203 no . 3_775 F11 H45 3.0487 no . 1_655 F11 H46 2.7807 no . 1_655 F13 H27 3.1921 no . 3_676 F13 H28 3.1566 no . 3_676 F13 H37 3.5936 no . 4_465 F14 H6 2.7605 no . 3_676 F14 H27 2.9178 no . 3_676 F14 H28 2.7151 no . 3_676 F14 H31 2.9244 no . 2_555 F15 H7 3.5349 no . 4_465 F15 H28 3.0126 no . 3_676 F15 H37 3.5408 no . 4_465 F15 H38 3.1548 no . 4_465 F16 H7 2.8849 no . 2_555 F16 H15 3.2892 no . 2_555 F16 H16 3.1705 no . 1_455 F16 H25 3.3429 no . 2_545 F17 H12 3.4164 no . 3_576 F17 H19 3.2507 no . 1_455 F17 H20 3.4041 no . 1_455 F17 H37 3.5003 no . 4_465 F17 H43 2.9720 no . 4_465 F17 H44 3.2820 no . 4_465 F18 H7 2.8626 no . 2_555 F18 H12 2.7721 no . 3_576 F18 H15 3.3342 no . 2_555 F18 H38 3.0551 no . 2_555 F18 H44 3.4064 no . 2_555 F19 H23 2.9557 no . 3_675 F19 H24 3.0043 no . 3_675 F19 H29 3.0419 no . 3_675 F19 H30 3.5861 no . 3_675 F19 H45 3.4461 no . 1_655 F20 H5 2.9860 no . 3_675 F20 H18 3.3601 no . 3_675 F20 H23 2.8532 no . 3_675 F20 H24 3.0820 no . 3_675 F20 H33 3.2070 no . 3_675 F21 H9 2.9917 no . 2_655 F21 H18 3.0954 no . 1_655 F22 H9 3.0811 no . 2_655 F22 H10 2.6332 no . 1_655 F22 H25 3.2966 no . 2_645 O1 H4 2.08(3) no . . O1 H8 2.5899 no . . O1 H34 3.0220 no . 3_675 O2 H2 2.13(4) no . . O2 H3 2.02(4) no . . O2 H5 2.9912 no . . O2 H6 3.2035 no . . O3 H1 2.30(4) no . 4_464 O3 H14 2.3707 no . 4_464 N1 H31 3.5741 no . 4_565 N1 H32 3.1173 no . 2_555 N2 H24 3.4617 no . . N3 H23 3.2073 no . . N3 H28 3.5924 no . . N3 H33 3.5887 no . . N4 H34 3.0357 no . 3_675 C1 H23 3.3946 no . . C1 H33 3.0703 no . . C2 H34 3.3833 no . 3_675 C3 H33 3.2746 no . . C4 H32 3.3563 no . 2_555 C5 H31 3.1103 no . 4_565 C5 H39 3.5244 no . 4_565 C7 H39 3.3388 no . 4_565 C8 H29 3.3896 no . 2_545 C9 H38 3.1288 no . . C10 H42 3.1855 no . . C11 H28 3.2864 no . 3_676 C13 H26 3.5038 no . 2_645 C13 H43 3.5470 no . 4_565 C14 H33 3.4396 no . 3_675 C14 H34 3.1866 no . 3_675 C14 H48 3.4966 no . 3_675 C15 H46 3.0567 no . 4_565 C16 H29 3.4124 no . 2_545 C16 H30 3.4594 no . 2_545 C16 H40 3.3373 no . 2_555 C17 H32 3.0969 no . 2_555 C17 H40 3.3348 no . 2_555 C18 H46 3.3090 no . 4_565 C19 H31 3.3578 no . 4_565 C20 H9 3.4259 no . 2_655 C20 H25 3.5063 no . 2_645 C21 H46 3.5873 no . 4_565 C22 H37 3.0721 no . 4_465 C22 H38 3.5936 no . 4_465 C23 H45 3.3784 no . 1_655 C24 H31 3.1166 no . 2_555 C24 H32 3.1007 no . 2_555 C25 H7 3.5193 no . 2_555 C26 H30 3.2767 no . 2_545 C27 H2 2.97(4) no . . C27 H3 2.83(4) no . . C27 H5 3.0205 no . . C28 H31 3.4195 no . 2_555 C28 H37 3.4688 no . 4_465 C29 H36 3.5439 no . 2_655 C30 H38 3.5997 no . . C33 H2 3.00(4) no . . C33 H3 3.06(4) no . . C36 H23 3.4975 no . 3_675 C36 H24 3.5923 no . 3_675 C36 H45 3.5766 no . 1_655 C37 H38 3.4133 no . . C38 H1 3.18(4) no . 4_464 C38 H14 3.4872 no . 2_545 C38 H14 3.2615 no . 4_464 C38 H32 3.5750 no . 3_565 C39 H4 3.07(3) no . . C39 H8 3.1894 no . 3_675 C39 H34 3.0007 no . 3_675 C40 H26 3.4263 no . 2_645 C41 H4 3.06(4) no . . C41 H8 3.3711 no . . C41 H12 3.2882 no . 4_564 C42 H44 3.2241 no . . C42 H47 3.3445 no . . C43 H17 3.3214 no . . C43 H47 3.0202 no . . C44 H20 3.4161 no . 4_464 C44 H39 3.3753 no . . C45 H1 3.41(4) no . 4_464 C45 H14 3.1181 no . 4_464 C46 H39 3.5132 no . . C46 H41 3.0049 no . . C47 H34 3.3887 no . 3_675 C47 H48 3.4799 no . 3_675 C48 H25 3.4209 no . 2_645 H1 O3 2.30(4) no . 4_565 H1 C38 3.18(4) no . 4_565 H1 C45 3.41(4) no . 4_565 H1 H31 3.0401 no . 4_565 H1 H32 3.2613 no . 2_555 H1 H32 3.5692 no . 4_565 H1 H46 3.4624 no . 4_565 H2 O2 2.13(4) no . . H2 C27 2.97(4) no . . H2 C33 3.00(4) no . . H2 H23 2.7322 no . . H2 H24 3.5874 no . . H2 H26 3.5108 no . . H2 H28 2.8411 no . . H3 O2 2.02(4) no . . H3 C27 2.83(4) no . . H3 C33 3.06(4) no . . H3 H23 3.2901 no . . H3 H24 2.6248 no . . H3 H27 3.0646 no . . H3 H28 3.4385 no . . H4 O1 2.08(3) no . . H4 C39 3.07(3) no . . H4 C41 3.06(4) no . . H4 H33 3.0177 no . . H4 H34 3.5438 no . . H4 H34 2.9420 no . 3_675 H4 H37 3.4313 no . . H4 H38 3.0128 no . . H5 F20 2.9860 no . 3_675 H5 O2 2.9912 no . . H5 C27 3.0205 no . . H5 H23 2.5718 no . . H5 H24 3.0311 no . . H5 H33 2.9546 no . . H6 F14 2.7605 no . 3_676 H6 O2 3.2035 no . . H6 H28 3.3584 no . . H6 H31 2.9706 no . 4_565 H6 H39 3.5976 no . 4_565 H7 F15 3.5349 no . 4_564 H7 F16 2.8849 no . 2_545 H7 F18 2.8626 no . 2_545 H7 C25 3.5193 no . 2_545 H7 H38 3.1666 no . . H8 O1 2.5899 no . . H8 C39 3.1894 no . 3_675 H8 C41 3.3711 no . . H8 H33 2.8667 no . 3_675 H8 H34 3.5841 no . . H8 H34 2.7152 no . 3_675 H8 H37 3.1142 no . . H8 H48 3.5349 no . 3_675 H9 F21 2.9917 no . 2_645 H9 F22 3.0811 no . 2_645 H9 C20 3.4259 no . 2_645 H9 H46 3.0587 no . 4_565 H10 F1 3.5091 no . 1_455 H10 F22 2.6332 no . 1_455 H10 H15 3.2450 no . 2_555 H10 H30 3.3808 no . 2_545 H11 S2 3.1476 no . 2_645 H11 H46 3.4304 no . 4_565 H11 H48 3.2571 no . 4_565 H12 F17 3.4164 no . 3_576 H12 F18 2.7721 no . 3_576 H12 C41 3.2882 no . 4_465 H12 H37 2.8399 no . 4_465 H12 H38 2.9878 no . 4_465 H13 F11 2.8203 no . 3_775 H13 H13 3.4527 no . 3_775 H13 H45 2.9678 no . 1_655 H13 H46 3.5856 no . 1_655 H14 O3 2.3707 no . 4_565 H14 C38 3.4872 no . 2_555 H14 C38 3.2615 no . 4_565 H14 C45 3.1181 no . 4_565 H14 H31 3.0425 no . 2_555 H14 H32 3.0618 no . 2_555 H14 H32 3.1068 no . 4_565 H14 H45 2.8193 no . 4_565 H14 H46 3.5983 no . 4_565 H15 S1 3.2377 no . 2_545 H15 F16 3.2892 no . 2_545 H15 F18 3.3342 no . 2_545 H15 H10 3.2450 no . 2_545 H15 H40 3.2159 no . . H16 F16 3.1705 no . 1_655 H16 H25 2.9711 no . 2_645 H17 S1 2.9963 no . 2_545 H17 F1 3.3463 no . 1_455 H17 C43 3.3214 no . . H17 H40 3.4256 no . . H17 H41 3.5911 no . . H17 H42 2.4057 no . . H18 F1 2.9602 no . 1_455 H18 F20 3.3601 no . 3_675 H18 F21 3.0954 no . 1_455 H18 H42 3.2581 no . . H19 F17 3.2507 no . 1_655 H20 S2 3.3757 no . 2_645 H20 F17 3.4041 no . 1_655 H20 C44 3.4161 no . 4_565 H20 H26 2.8998 no . 2_645 H20 H43 2.6241 no . 4_565 H20 H44 3.4845 no . 4_565 H20 H48 3.2722 no . 4_565 H21 F1 3.0174 no . 1_455 H21 H30 2.7851 no . 2_545 H22 S1 3.0647 no . 2_545 H22 H24 3.1008 no . 2_545 H22 H30 2.8919 no . 2_545 H23 F19 2.9557 no . 3_675 H23 F20 2.8532 no . 3_675 H23 N3 3.2073 no . . H23 C1 3.3946 no . . H23 C36 3.4975 no . 3_675 H23 H2 2.7322 no . . H23 H3 3.2901 no . . H23 H5 2.5718 no . . H24 S1 3.3608 no . . H24 F19 3.0043 no . 3_675 H24 F20 3.0820 no . 3_675 H24 N2 3.4617 no . . H24 C36 3.5923 no . 3_675 H24 H2 3.5874 no . . H24 H3 2.6248 no . . H24 H5 3.0311 no . . H24 H22 3.1008 no . 2_555 H25 F1 2.8798 no . 2_655 H25 F16 3.3429 no . 2_555 H25 F22 3.2966 no . 2_655 H25 C20 3.5063 no . 2_655 H25 C48 3.4209 no . 2_655 H25 H16 2.9711 no . 2_655 H25 H35 3.2278 no . 2_655 H25 H36 3.5582 no . 2_655 H26 S2 3.2427 no . . H26 C13 3.5038 no . 2_655 H26 C40 3.4263 no . 2_655 H26 H2 3.5108 no . . H26 H20 2.8998 no . 2_655 H26 H35 3.3493 no . 2_655 H26 H36 3.0092 no . 2_655 H26 H43 3.1190 no . 3_675 H27 F1 3.1893 no . 2_655 H27 F13 3.1921 no . 3_676 H27 F14 2.9178 no . 3_676 H27 H3 3.0646 no . . H28 S2 3.2035 no . . H28 F13 3.1566 no . 3_676 H28 F14 2.7151 no . 3_676 H28 F15 3.0126 no . 3_676 H28 N3 3.5924 no . . H28 C11 3.2864 no . 3_676 H28 H2 2.8411 no . . H28 H3 3.4385 no . . H28 H6 3.3584 no . . H28 H36 3.0171 no . 2_655 H29 F19 3.0419 no . 3_675 H29 C8 3.3896 no . 2_555 H29 C16 3.4124 no . 2_555 H29 H37 3.0546 no . 3_675 H30 F1 3.0174 no . 2_655 H30 F19 3.5861 no . 3_675 H30 C16 3.4594 no . 2_555 H30 C26 3.2767 no . 2_555 H30 H10 3.3808 no . 2_555 H30 H21 2.7851 no . 2_555 H30 H22 2.8919 no . 2_555 H31 F14 2.9244 no . 2_545 H31 N1 3.5741 no . 4_464 H31 C5 3.1103 no . 4_464 H31 C19 3.3578 no . 4_464 H31 C24 3.1166 no . 2_545 H31 C28 3.4195 no . 2_545 H31 H1 3.0401 no . 4_464 H31 H6 2.9706 no . 4_464 H31 H14 3.0425 no . 2_545 H31 H32 3.3439 no . 3_565 H32 S1 3.5790 no . 2_545 H32 N1 3.1173 no . 2_545 H32 C4 3.3563 no . 2_545 H32 C17 3.0969 no . 2_545 H32 C24 3.1007 no . 2_545 H32 C38 3.5750 no . 3_565 H32 H1 3.2613 no . 2_545 H32 H1 3.5692 no . 4_464 H32 H14 3.0618 no . 2_545 H32 H14 3.1068 no . 4_464 H32 H31 3.3439 no . 3_565 H32 H32 3.1545 no . 3_565 H33 F20 3.2070 no . 3_675 H33 N3 3.5887 no . . H33 C1 3.0703 no . . H33 C3 3.2746 no . . H33 C14 3.4396 no . 3_675 H33 H4 3.0177 no . . H33 H5 2.9546 no . . H33 H8 2.8667 no . 3_675 H33 H34 2.9883 no . 3_675 H34 O1 3.0220 no . 3_675 H34 N4 3.0357 no . 3_675 H34 C2 3.3833 no . 3_675 H34 C14 3.1866 no . 3_675 H34 C39 3.0007 no . 3_675 H34 C47 3.3887 no . 3_675 H34 H4 3.5438 no . . H34 H4 2.9420 no . 3_675 H34 H8 3.5841 no . . H34 H8 2.7152 no . 3_675 H34 H33 2.9883 no . 3_675 H34 H34 2.5998 no . 3_675 H35 H25 3.2278 no . 2_645 H35 H26 3.3493 no . 2_645 H36 S2 2.8434 no . 2_645 H36 C29 3.5439 no . 2_645 H36 H25 3.5582 no . 2_645 H36 H26 3.0092 no . 2_645 H36 H28 3.0171 no . 2_645 H37 F13 3.5936 no . 4_564 H37 F15 3.5408 no . 4_564 H37 F17 3.5003 no . 4_564 H37 C22 3.0721 no . 4_564 H37 C28 3.4688 no . 4_564 H37 H4 3.4313 no . . H37 H8 3.1142 no . . H37 H12 2.8399 no . 4_564 H37 H29 3.0546 no . 3_675 H38 F15 3.1548 no . 4_564 H38 F18 3.0551 no . 2_545 H38 C9 3.1288 no . . H38 C22 3.5936 no . 4_564 H38 C30 3.5997 no . . H38 C37 3.4133 no . . H38 H4 3.0128 no . . H38 H7 3.1666 no . . H38 H12 2.9878 no . 4_564 H39 C5 3.5244 no . 4_464 H39 C7 3.3388 no . 4_464 H39 C44 3.3753 no . . H39 C46 3.5132 no . . H39 H6 3.5976 no . 4_464 H39 H43 3.5930 no . . H39 H44 2.6142 no . . H39 H47 3.0420 no . . H39 H48 3.5871 no . . H40 S1 3.3931 no . 2_545 H40 C16 3.3373 no . 2_545 H40 C17 3.3348 no . 2_545 H40 H15 3.2159 no . . H40 H17 3.4256 no . . H40 H44 3.1190 no . . H40 H47 3.4616 no . . H41 C46 3.0049 no . . H41 H17 3.5911 no . . H41 H44 3.3058 no . . H41 H47 2.2199 no . . H41 H48 3.0265 no . . H42 C10 3.1855 no . . H42 H17 2.4057 no . . H42 H18 3.2581 no . . H42 H47 3.2852 no . . H43 F17 2.9720 no . 4_564 H43 C13 3.5470 no . 4_464 H43 H20 2.6241 no . 4_464 H43 H26 3.1190 no . 3_675 H43 H39 3.5930 no . . H44 F17 3.2820 no . 4_564 H44 F18 3.4064 no . 2_545 H44 C42 3.2241 no . . H44 H20 3.4845 no . 4_464 H44 H39 2.6142 no . . H44 H40 3.1190 no . . H44 H41 3.3058 no . . H45 F11 3.0487 no . 1_455 H45 F19 3.4461 no . 1_455 H45 C23 3.3784 no . 1_455 H45 C36 3.5766 no . 1_455 H45 H13 2.9678 no . 1_455 H45 H14 2.8193 no . 4_464 H46 F11 2.7807 no . 1_455 H46 C15 3.0567 no . 4_464 H46 C18 3.3090 no . 4_464 H46 C21 3.5873 no . 4_464 H46 H1 3.4624 no . 4_464 H46 H9 3.0587 no . 4_464 H46 H11 3.4304 no . 4_464 H46 H13 3.5856 no . 1_455 H46 H14 3.5983 no . 4_464 H47 C42 3.3445 no . . H47 C43 3.0202 no . . H47 H39 3.0420 no . . H47 H40 3.4616 no . . H47 H41 2.2199 no . . H47 H42 3.2852 no . . H48 S2 3.3251 no . 3_675 H48 C14 3.4966 no . 3_675 H48 C47 3.4799 no . 3_675 H48 H8 3.5349 no . 3_675 H48 H11 3.2571 no . 4_464 H48 H20 3.2722 no . 4_464 H48 H39 3.5871 no . . H48 H41 3.0265 no . . #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1 O3 . . 4_565 2.999(5) 0.761 2.30(4) 154(4) no N2 H3 O2 . . . 2.982(5) 0.973 2.02(4) 168(3) no N3 H2 O2 . . . 2.943(5) 0.844 2.13(4) 162(3) no N4 H4 O1 . . . 2.919(5) 0.888 2.08(4) 158(4) no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================